4-hydroxy-3-methoxy-2-(2-methylprop-1-enyl)-4-prop-2-enylcyclobut-2-en-1-one

C12H16O3 — CID 10488577

IUPAC4-hydroxy-3-methoxy-2-(2-methylprop-1-enyl)-4-prop-2-enylcyclobut-2-en-1-one
SMILESC=CCC1(O)C(=O)C(C=C(C)C)=C1OC
InChIInChI=1S/C12H16O3/c1-5-6-12(14)10(13)9(7-8(2)3)11(12)15-4/h5,7,14H,1,6H2,2-4H3
InChIKeyIGIHRTMMRFWEAP-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.74
Rot. Bonds4

About 4-hydroxy-3-methoxy-2-(2-methylprop-1-enyl)-4-prop-2-enylcyclobut-2-en-1-one

4-hydroxy-3-methoxy-2-(2-methylprop-1-enyl)-4-prop-2-enylcyclobut-2-en-1-one (PubChem CID 10488577) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4-hydroxy-3-methoxy-2-(2-methylprop-1-enyl)-4-prop-2-enylcyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-3-methoxy-2-(2-methylprop-1-enyl)-4-prop-2-enylcyclobut-2-en-1-one
PubChem CID10488577
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name4-hydroxy-3-methoxy-2-(2-methylprop-1-enyl)-4-prop-2-enylcyclobut-2-en-1-one
SMILESC=CCC1(O)C(=O)C(C=C(C)C)=C1OC
InChIInChI=1S/C12H16O3/c1-5-6-12(14)10(13)9(7-8(2)3)11(12)15-4/h5,7,14H,1,6H2,2-4H3
InChIKeyIGIHRTMMRFWEAP-UHFFFAOYSA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Ethenyl-4-hex-1-ynyl-4-hydroxy-3-methoxycyclobut-2-en-1-one
CID 14415860
6-Hydroxy-5-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-one
CID 16754133
2,4-Ditert-butyl-6-hydroxy-5-methoxy-6-prop-2-enylcyclohexa-2,4-dien-1-one
CID 134925370
4-Hydroxy-3-propan-2-yloxy-4-prop-2-enyl-2-(trifluoromethyl)cyclobut-2-en-1-one
CID 132507513
2-Ethenyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 10607455
4-Hydroxy-2,3-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593188
2-Butyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593189
2-Ethenyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593194
4-Hydroxy-3-methoxy-4-prop-2-enyl-2-(2-trimethylsilylethynyl)cyclobut-2-en-1-one
CID 15701463
6-Hydroxy-5-methoxy-6-(2-oxopropyl)cyclohexa-2,4-dien-1-one
CID 241781
4-Butyl-2-ethenyl-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one
CID 9991204
4-hydroxy-3-methoxy-2-propan-2-yl-4-[(E)-prop-1-enyl]cyclobut-2-en-1-one
CID 10488115

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methoxy-2-(2-methylprop-1-enyl)-4-prop-2-enylcyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-3-methoxy-2-(2-methylprop-1-enyl)-4-prop-2-enylcyclobut-2-en-1-one (CID 10488577) is 4-hydroxy-3-methoxy-2-(2-methylprop-1-enyl)-4-prop-2-enylcyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-3-methoxy-2-(2-methylprop-1-enyl)-4-prop-2-enylcyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-3-methoxy-2-(2-methylprop-1-enyl)-4-prop-2-enylcyclobut-2-en-1-one is C=CCC1(O)C(=O)C(C=C(C)C)=C1OC.
What is the InChIKey of 4-hydroxy-3-methoxy-2-(2-methylprop-1-enyl)-4-prop-2-enylcyclobut-2-en-1-one?
The InChIKey is IGIHRTMMRFWEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-5-6-12(14)10(13)9(7-8(2)3)11(12)15-4/h5,7,14H,1,6H2,2-4H3.
What are the key properties of 4-hydroxy-3-methoxy-2-(2-methylprop-1-enyl)-4-prop-2-enylcyclobut-2-en-1-one?
4-hydroxy-3-methoxy-2-(2-methylprop-1-enyl)-4-prop-2-enylcyclobut-2-en-1-one has a molecular weight of 208.26 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methoxy-2-(2-methylprop-1-enyl)-4-prop-2-enylcyclobut-2-en-1-one is sourced from PubChem (CID 10488577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).